| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-12 14:26:41 UTC |
|---|
| Updated at | 2022-09-12 14:26:42 UTC |
|---|
| NP-MRD ID | NP0329754 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 4-[5-(1-cyano-1-methylethyl)-2-methyloxolan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2h-naphthalene-1-carbonitrile |
|---|
| Description | 4-[5-(1-Cyano-1-methylethyl)-2-methyloxolan-2-yl]-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carbonitrile belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 4-[5-(1-cyano-1-methylethyl)-2-methyloxolan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2h-naphthalene-1-carbonitrile is found in Acanthella cavernosa. 4-[5-(1-Cyano-1-methylethyl)-2-methyloxolan-2-yl]-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carbonitrile is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | CC1=CC2C(CCC(C)(C#N)C2CC1)C1(C)CCC(O1)C(C)(C)C#N InChI=1S/C22H32N2O/c1-15-6-7-17-16(12-15)18(8-10-21(17,4)14-24)22(5)11-9-19(25-22)20(2,3)13-23/h12,16-19H,6-11H2,1-5H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C22H32N2O |
|---|
| Average Mass | 340.5110 Da |
|---|
| Monoisotopic Mass | 340.25146 Da |
|---|
| IUPAC Name | 4-[5-(1-cyano-1-methylethyl)-2-methyloxolan-2-yl]-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carbonitrile |
|---|
| Traditional Name | 4-[5-(1-cyano-1-methylethyl)-2-methyloxolan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-carbonitrile |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC1=CC2C(CCC(C)(C#N)C2CC1)C1(C)CCC(O1)C(C)(C)C#N |
|---|
| InChI Identifier | InChI=1S/C22H32N2O/c1-15-6-7-17-16(12-15)18(8-10-21(17,4)14-24)22(5)11-9-19(25-22)20(2,3)13-23/h12,16-19H,6-11H2,1-5H3 |
|---|
| InChI Key | FRDQXBQPFABSCA-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Terpene glycosides |
|---|
| Direct Parent | Diterpene glycosides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Diterpene glycoside
- Diterpenoid
- Biflorane diterpenoid
- Tetrahydrofuran
- Dialkyl ether
- Ether
- Carbonitrile
- Nitrile
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|